Chemical Components in the PDB

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A1ABH : Summary

Code

A1ABH

One-letter code

X

Molecule name

(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
OpenEye OEToolkits 2.0.7 (2~{S})-2-(2-chloranyl-6-fluoranyl-phenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

Formula

C14 H10 Cl F N2 O

Formal charge

0

Molecular weight

276.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(Cl)c1C1Nc2ccccc2C(=O)N1
SMILES CACTVS 3.385 Fc1cccc(Cl)c1[CH]2NC(=O)c3ccccc3N2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F
Canonical SMILES CACTVS 3.385 Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F

IUPAC InChI

InChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1

IUPAC InChI key

DUZLGCVFNSELGL-ZDUSSCGKSA-N
A1ABH

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-04

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned